MMsINC Database Search


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MMsINC code: MMs01795604

Type: Neutral
Formula: C₂₂H₂₃NO₆S

SMILES:

S(=O)(=O)(NCCCC(Oc1cc2OC(=O)C(C)=C(c2cc1)C)=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO6S/c1-14-6-9-18(10-7-14)30(26,27)23-12-4-5-21(24)28-17-8-11-19-15(2)16(3)22(25)29-20(19)13-17/h6-11,13,23H,4-5,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1045 kcal/mol

Physical Properties
Molecular Weight: 429.493 g/mol	logS: -5.65444	SlogP: 3.37152	Reactive groups: 0

Topological Properties
Globularity: 0.0368256	Sterimol/B1: 2.33007	Sterimol/B2: 2.86802	Sterimol/B3: 5.32176
Sterimol/B4: 7.07961	Sterimol/L: 22.6413

Surface and Volume Properties
Accessible surface: 721.41	Positive charged surface: 409.979	Negative charged surface: 311.431	Volume: 388.875
Hydrophobic surface: 545.438	Hydrophilic surface: 175.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.